tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate

C28H29ClF2N4O4 — CID 163323436

IUPACtert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c3c(cnc2c1F)N(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31
InChIInChI=1S/C28H29ClF2N4O4/c1-14-12-35-19(13-34(14)27(37)39-28(2,3)4)26(36)33(5)18-11-32-24-15(25(18)35)10-16(29)21(23(24)31)22-17(30)8-7-9-20(22)38-6/h7-11,14,19H,12-13H2,1-6H3/t14-,19-/m1/s1
InChIKeySXHIWKWOQYQGJF-AUUYWEPGSA-N
MW559.01 g/mol
LogP5.63
Rot. Bonds2

About tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate

tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate (PubChem CID 163323436) has the molecular formula C28H29ClF2N4O4 and a molecular weight of 559.01 g/mol. Its IUPAC name is tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
PubChem CID163323436
Molecular FormulaC28H29ClF2N4O4
Molecular Weight559.01 g/mol
Exact Mass558.18
IUPAC Nametert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c3c(cnc2c1F)N(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31
InChIInChI=1S/C28H29ClF2N4O4/c1-14-12-35-19(13-34(14)27(37)39-28(2,3)4)26(36)33(5)18-11-32-24-15(25(18)35)10-16(29)21(23(24)31)22-17(30)8-7-9-20(22)38-6/h7-11,14,19H,12-13H2,1-6H3/t14-,19-/m1/s1
InChIKeySXHIWKWOQYQGJF-AUUYWEPGSA-N
XLogP5.63
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.01
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
The IUPAC name of tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate (CID 163323436) is tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate is COc1cccc(F)c1-c1c(Cl)cc2c3c(cnc2c1F)N(C)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN31.
What is the InChIKey of tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
The InChIKey is SXHIWKWOQYQGJF-AUUYWEPGSA-N. The full InChI is InChI=1S/C28H29ClF2N4O4/c1-14-12-35-19(13-34(14)27(37)39-28(2,3)4)26(36)33(5)18-11-32-24-15(25(18)35)10-16(29)21(23(24)31)22-17(30)8-7-9-20(22)38-6/h7-11,14,19H,12-13H2,1-6H3/t14-,19-/m1/s1.
What are the key properties of tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate?
tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate has a molecular weight of 559.01 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-8-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate is sourced from PubChem (CID 163323436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).